5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid

C8H6ClF2NO2 — CID 130098409

IUPAC5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(CCl)cc1C(F)F
InChIInChI=1S/C8H6ClF2NO2/c9-2-4-1-5(7(10)11)6(8(13)14)12-3-4/h1,3,7H,2H2,(H,13,14)
InChIKeyXPQKVEJFTSAQSO-UHFFFAOYSA-N
MW221.59 g/mol
LogP2.46
Rot. Bonds3

About 5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid

5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid (PubChem CID 130098409) has the molecular formula C8H6ClF2NO2 and a molecular weight of 221.59 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid
PubChem CID130098409
Molecular FormulaC8H6ClF2NO2
Molecular Weight221.59 g/mol
Exact Mass221.01
IUPAC Name5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(CCl)cc1C(F)F
InChIInChI=1S/C8H6ClF2NO2/c9-2-4-1-5(7(10)11)6(8(13)14)12-3-4/h1,3,7H,2H2,(H,13,14)
InChIKeyXPQKVEJFTSAQSO-UHFFFAOYSA-N
XLogP2.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-(difluoromethyl)pyridine-2-carboxylic acid
CID 130095648
4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid
CID 130082328
4-(chloromethyl)-5-(difluoromethyl)-3-iodopyridine-2-carboxylic acid
CID 130087578
5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carbonyl chloride
CID 130098296
3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 130098534
5-bromo-3-(difluoromethyl)pyridine-2-carboxylic acid;ethane
CID 156803169
5-(difluoromethyl)-3,4-difluoropyridine-2-carboxylic acid
CID 130099870
6-(chloromethyl)-3-(difluoromethyl)-5-iodopyridine-2-carboxylic acid
CID 118826934
3-amino-5-(difluoromethyl)-4-fluoropyridine-2-carboxylic acid
CID 130104261
3-(bromomethyl)-5-(difluoromethyl)-4-fluoropyridine-2-carboxylic acid
CID 130081955
3-chloro-5-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylic acid
CID 130075661
6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 118838293

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid (CID 130098409) is 5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid is O=C(O)c1ncc(CCl)cc1C(F)F.
What is the InChIKey of 5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is XPQKVEJFTSAQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO2/c9-2-4-1-5(7(10)11)6(8(13)14)12-3-4/h1,3,7H,2H2,(H,13,14).
What are the key properties of 5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid?
5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 221.59 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 130098409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).